N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline

C19H17ClN4O2 — CID 3306274

IUPACN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
SMILESCc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O2/c1-13-11-15(14(2)23(13)19-6-4-3-5-18(19)20)12-21-22-16-7-9-17(10-8-16)24(25)26/h3-12,22H,1-2H3
InChIKeyBENNASCMHHJLCO-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.10
Rot. Bonds5

About N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline

N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline (PubChem CID 3306274) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
PubChem CID3306274
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC NameN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
SMILESCc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O2/c1-13-11-15(14(2)23(13)19-6-4-3-5-18(19)20)12-21-22-16-7-9-17(10-8-16)24(25)26/h3-12,22H,1-2H3
InChIKeyBENNASCMHHJLCO-UHFFFAOYSA-N
XLogP5.10
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126002183
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline
CID 6161598
N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126071250
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5201900
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine
CID 19060129
1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 882440
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 2311388
N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3285582
N-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4313406
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline (CID 3306274) is N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline is Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The InChIKey is BENNASCMHHJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-13-11-15(14(2)23(13)19-6-4-3-5-18(19)20)12-21-22-16-7-9-17(10-8-16)24(25)26/h3-12,22H,1-2H3.
What are the key properties of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline has a molecular weight of 368.82 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 3306274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).